(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C17H12FN3O4S — CID 8951256

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3oc4c(F)cccc4c3C)sc2n1
InChIInChI=1S/C17H12FN3O4S/c1-8-6-13(22)21-17(19-8)26-12(20-21)7-24-16(23)14-9(2)10-4-3-5-11(18)15(10)25-14/h3-6H,7H2,1-2H3
InChIKeyXVKZHEOHBLYBPK-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.01
Rot. Bonds3

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8951256) has the molecular formula C17H12FN3O4S and a molecular weight of 373.37 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8951256
Molecular FormulaC17H12FN3O4S
Molecular Weight373.37 g/mol
Exact Mass373.05
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3oc4c(F)cccc4c3C)sc2n1
InChIInChI=1S/C17H12FN3O4S/c1-8-6-13(22)21-17(19-8)26-12(20-21)7-24-16(23)14-9(2)10-4-3-5-11(18)15(10)25-14/h3-6H,7H2,1-2H3
InChIKeyXVKZHEOHBLYBPK-UHFFFAOYSA-N
XLogP3.01
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8951256) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1cc(=O)n2nc(COC(=O)c3oc4c(F)cccc4c3C)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is XVKZHEOHBLYBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4S/c1-8-6-13(22)21-17(19-8)26-12(20-21)7-24-16(23)14-9(2)10-4-3-5-11(18)15(10)25-14/h3-6H,7H2,1-2H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8951256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).